REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2akp_1_A DATA FIRST_RESID 27 DATA SEQUENCE KEIFLRELIS NASDALDKIR YKSLSDPKQL ETEPDLFIRI TPKPEQKVLE DATA SEQUENCE IRDSGIGMTK AELINNLGTI AKSGTKAFME ALSAGADVSM IGQFGVGFYS DATA SEQUENCE LFLVADRVQV ISKSNDDEQY IWESNAGGSF TVTLDEVNER IGRGTILRLF DATA SEQUENCE LKDDQLEYLE EKRIKEVIKR HSEFVAYPIQ LVVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.699 176.600 0.164 0.000 0.988 27 K CA 0.000 56.345 56.287 0.097 0.000 0.838 27 K CB 0.000 32.522 32.500 0.037 0.000 1.064 28 E N 1.205 121.450 120.200 0.075 0.000 2.107 28 E HA 0.157 4.476 4.350 -0.051 0.000 0.191 28 E C 1.881 178.516 176.600 0.058 0.000 0.982 28 E CA 1.153 57.589 56.400 0.059 0.000 0.809 28 E CB -0.216 29.497 29.700 0.022 0.000 0.756 28 E HN 0.374 nan 8.360 nan 0.000 0.459 29 I N -0.016 120.600 120.570 0.077 0.000 2.394 29 I HA -0.212 3.928 4.170 -0.051 0.000 0.251 29 I C 2.005 178.175 176.117 0.089 0.000 1.136 29 I CA 0.795 62.126 61.300 0.052 0.000 1.425 29 I CB -0.193 37.852 38.000 0.076 0.000 1.079 29 I HN 0.089 nan 8.210 nan 0.000 0.425 30 F N 1.108 121.080 119.950 0.037 0.000 2.146 30 F HA -0.204 4.302 4.527 -0.034 0.000 0.298 30 F C 2.197 177.995 175.800 -0.004 0.000 1.096 30 F CA 1.330 59.352 58.000 0.037 0.000 1.275 30 F CB 0.014 39.090 39.000 0.127 0.000 1.008 30 F HN -0.117 nan 8.300 nan 0.000 0.480 31 L N 0.853 122.159 121.223 0.139 0.000 2.046 31 L HA -0.166 4.144 4.340 -0.051 0.000 0.208 31 L C 2.489 179.243 176.870 -0.193 0.000 1.077 31 L CA 1.667 56.498 54.840 -0.015 0.000 0.747 31 L CB -1.072 41.057 42.059 0.117 0.000 0.896 31 L HN 0.056 nan 8.230 nan 0.000 0.432 32 R N -0.657 119.697 120.500 -0.243 0.000 2.081 32 R HA -0.145 4.164 4.340 -0.051 0.000 0.235 32 R C 2.188 178.263 176.300 -0.374 0.000 1.131 32 R CA 1.463 57.241 56.100 -0.537 0.000 0.960 32 R CB -0.165 29.810 30.300 -0.541 0.000 0.856 32 R HN 0.451 nan 8.270 nan 0.000 0.436 33 E N 0.169 120.213 120.200 -0.261 0.000 2.077 33 E HA -0.191 4.129 4.350 -0.051 0.000 0.193 33 E C 2.001 178.443 176.600 -0.264 0.000 0.989 33 E CA 0.990 57.258 56.400 -0.219 0.000 0.800 33 E CB -0.075 29.502 29.700 -0.205 0.000 0.746 33 E HN 0.287 nan 8.360 nan 0.000 0.452 34 L N 0.703 121.683 121.223 -0.405 0.000 2.042 34 L HA -0.223 4.087 4.340 -0.051 0.000 0.210 34 L C 2.383 179.135 176.870 -0.197 0.000 1.076 34 L CA 1.051 55.660 54.840 -0.386 0.000 0.749 34 L CB -0.278 41.488 42.059 -0.489 0.000 0.893 34 L HN 0.173 nan 8.230 nan 0.000 0.432 35 I N -1.271 119.221 120.570 -0.130 0.000 2.202 35 I HA -0.265 3.875 4.170 -0.051 0.000 0.242 35 I C 2.563 178.719 176.117 0.064 0.000 1.091 35 I CA 1.150 62.450 61.300 0.000 0.000 1.368 35 I CB -0.320 37.735 38.000 0.090 0.000 1.058 35 I HN 0.129 nan 8.210 nan 0.000 0.410 36 S N 0.477 116.239 115.700 0.103 0.000 2.382 36 S HA -0.192 4.248 4.470 -0.051 0.000 0.228 36 S C 1.866 176.478 174.600 0.021 0.000 1.027 36 S CA 1.340 59.608 58.200 0.115 0.000 0.991 36 S CB -0.543 62.729 63.200 0.120 0.000 0.823 36 S HN 0.470 nan 8.310 nan 0.000 0.469 37 N N 1.309 119.980 118.700 -0.048 0.000 2.142 37 N HA -0.089 4.621 4.740 -0.051 0.000 0.186 37 N C 1.858 177.322 175.510 -0.075 0.000 1.023 37 N CA 1.178 54.182 53.050 -0.078 0.000 0.852 37 N CB -0.197 38.208 38.487 -0.136 0.000 0.998 37 N HN 0.398 nan 8.380 nan 0.000 0.424 38 A N 0.764 123.536 122.820 -0.081 0.000 1.933 38 A HA -0.138 4.151 4.320 -0.051 0.000 0.218 38 A C 2.316 179.839 177.584 -0.102 0.000 1.175 38 A CA 1.978 53.957 52.037 -0.097 0.000 0.628 38 A CB -0.839 18.107 19.000 -0.090 0.000 0.814 38 A HN 0.557 nan 8.150 nan 0.000 0.444 39 S N -0.062 115.618 115.700 -0.034 0.000 2.442 39 S HA -0.222 4.218 4.470 -0.051 0.000 0.236 39 S C 1.527 176.118 174.600 -0.015 0.000 1.007 39 S CA 1.707 59.903 58.200 -0.008 0.000 0.965 39 S CB -0.568 62.752 63.200 0.201 0.000 0.773 39 S HN 0.616 nan 8.310 nan 0.000 0.504 40 D N 1.882 122.273 120.400 -0.014 0.000 2.144 40 D HA 0.005 4.614 4.640 -0.051 0.000 0.199 40 D C 2.045 178.320 176.300 -0.041 0.000 0.984 40 D CA 1.233 55.230 54.000 -0.004 0.000 0.834 40 D CB -0.495 40.294 40.800 -0.019 0.000 0.955 40 D HN 0.522 nan 8.370 nan 0.000 0.465 41 A N -0.144 122.620 122.820 -0.094 0.000 1.969 41 A HA -0.061 4.229 4.320 -0.051 0.000 0.218 41 A C 2.253 179.743 177.584 -0.156 0.000 1.169 41 A CA 0.809 52.776 52.037 -0.116 0.000 0.635 41 A CB -0.644 18.273 19.000 -0.138 0.000 0.810 41 A HN 0.362 nan 8.150 nan 0.000 0.445 42 L N -0.682 120.382 121.223 -0.264 0.000 2.072 42 L HA -0.137 4.172 4.340 -0.051 0.000 0.205 42 L C 1.964 178.740 176.870 -0.158 0.000 1.079 42 L CA 1.171 55.758 54.840 -0.421 0.000 0.752 42 L CB -0.531 40.852 42.059 -1.127 0.000 0.906 42 L HN 0.260 nan 8.230 nan 0.000 0.436 43 D N 0.306 120.711 120.400 0.008 0.000 2.144 43 D HA -0.172 4.438 4.640 -0.051 0.000 0.199 43 D C 2.171 178.588 176.300 0.195 0.000 0.984 43 D CA 1.187 55.288 54.000 0.167 0.000 0.834 43 D CB -0.002 40.921 40.800 0.205 0.000 0.955 43 D HN 0.246 nan 8.370 nan 0.000 0.465 44 K N -0.093 120.377 120.400 0.116 0.000 2.097 44 K HA -0.083 4.207 4.320 -0.051 0.000 0.205 44 K C 2.029 178.689 176.600 0.100 0.000 1.050 44 K CA 0.336 56.694 56.287 0.119 0.000 0.938 44 K CB -0.037 32.469 32.500 0.011 0.000 0.718 44 K HN 0.046 nan 8.250 nan 0.000 0.442 45 I N 1.584 122.167 120.570 0.023 0.000 2.394 45 I HA -0.188 3.951 4.170 -0.051 0.000 0.251 45 I C 1.848 177.983 176.117 0.030 0.000 1.136 45 I CA 1.311 62.614 61.300 0.005 0.000 1.425 45 I CB -0.071 37.899 38.000 -0.050 0.000 1.079 45 I HN 0.005 nan 8.210 nan 0.000 0.425 46 R N -1.232 119.289 120.500 0.035 0.000 2.115 46 R HA -0.187 4.122 4.340 -0.051 0.000 0.230 46 R C 2.247 178.543 176.300 -0.006 0.000 1.111 46 R CA 1.560 57.668 56.100 0.013 0.000 0.976 46 R CB -0.516 29.795 30.300 0.018 0.000 0.870 46 R HN 0.342 nan 8.270 nan 0.000 0.445 47 Y N 1.091 121.393 120.300 0.004 0.000 2.145 47 Y HA -0.235 4.283 4.550 -0.053 0.000 0.286 47 Y C 2.226 178.123 175.900 -0.005 0.000 1.145 47 Y CA 1.617 59.717 58.100 -0.000 0.000 1.148 47 Y CB -0.011 38.446 38.460 -0.005 0.000 0.981 47 Y HN -0.190 nan 8.280 nan 0.000 0.507 48 K N -0.499 120.003 120.400 0.169 0.000 2.147 48 K HA -0.138 4.151 4.320 -0.051 0.000 0.205 48 K C 2.457 179.090 176.600 0.055 0.000 1.049 48 K CA 1.210 57.551 56.287 0.089 0.000 0.936 48 K CB -0.606 31.924 32.500 0.050 0.000 0.722 48 K HN 0.079 nan 8.250 nan 0.000 0.446 49 S N 0.181 115.905 115.700 0.039 0.000 2.400 49 S HA -0.061 4.378 4.470 -0.051 0.000 0.232 49 S C 1.557 176.161 174.600 0.008 0.000 1.025 49 S CA 0.924 59.133 58.200 0.015 0.000 0.993 49 S CB -0.196 63.006 63.200 0.003 0.000 0.808 49 S HN 0.236 nan 8.310 nan 0.000 0.478 50 L N 0.304 121.531 121.223 0.007 0.000 2.201 50 L HA -0.007 4.303 4.340 -0.051 0.000 0.212 50 L C 2.447 179.327 176.870 0.017 0.000 1.105 50 L CA 0.945 55.784 54.840 -0.001 0.000 0.775 50 L CB -0.407 41.644 42.059 -0.013 0.000 0.913 50 L HN 0.263 nan 8.230 nan 0.000 0.440 51 S N -1.865 113.853 115.700 0.031 0.000 2.441 51 S HA -0.005 4.434 4.470 -0.051 0.000 0.224 51 S C 0.457 175.067 174.600 0.017 0.000 1.043 51 S CA 0.290 58.506 58.200 0.026 0.000 0.948 51 S CB 0.187 63.407 63.200 0.033 0.000 0.810 51 S HN 0.308 nan 8.310 nan 0.000 0.504 52 D N 0.041 120.451 120.400 0.017 0.000 2.386 52 D HA 0.347 4.957 4.640 -0.051 0.000 0.247 52 D C -2.461 173.845 176.300 0.010 0.000 1.336 52 D CA -2.080 51.927 54.000 0.012 0.000 0.976 52 D CB 1.715 42.522 40.800 0.012 0.000 1.257 52 D HN -0.156 nan 8.370 nan 0.000 0.570 53 P HA -0.149 nan 4.420 nan 0.000 0.218 53 P C 1.211 178.515 177.300 0.006 0.000 1.148 53 P CA 0.947 64.050 63.100 0.005 0.000 0.822 53 P CB 0.427 32.129 31.700 0.004 0.000 0.784 54 K N 0.243 120.647 120.400 0.007 0.000 2.160 54 K HA -0.209 4.080 4.320 -0.051 0.000 0.206 54 K C 2.058 178.662 176.600 0.007 0.000 1.047 54 K CA 1.578 57.869 56.287 0.007 0.000 0.930 54 K CB -0.888 31.616 32.500 0.007 0.000 0.720 54 K HN 0.041 nan 8.250 nan 0.000 0.450 55 Q N -0.095 119.709 119.800 0.007 0.000 2.135 55 Q HA -0.158 4.151 4.340 -0.051 0.000 0.204 55 Q C 1.995 177.995 176.000 0.001 0.000 0.981 55 Q CA 1.305 57.111 55.803 0.005 0.000 0.856 55 Q CB -0.427 28.315 28.738 0.008 0.000 0.902 55 Q HN 0.336 nan 8.270 nan 0.000 0.425 56 L N 0.959 122.184 121.223 0.003 0.000 2.179 56 L HA -0.022 4.287 4.340 -0.051 0.000 0.208 56 L C 2.078 178.951 176.870 0.006 0.000 1.096 56 L CA 1.598 56.438 54.840 0.001 0.000 0.779 56 L CB -0.503 41.558 42.059 0.004 0.000 0.922 56 L HN 0.171 nan 8.230 nan 0.000 0.443 57 E N -0.840 119.365 120.200 0.009 0.000 2.267 57 E HA -0.247 4.073 4.350 -0.051 0.000 0.197 57 E C 1.751 178.359 176.600 0.014 0.000 0.998 57 E CA 1.545 57.953 56.400 0.012 0.000 0.830 57 E CB 0.012 29.718 29.700 0.010 0.000 0.751 57 E HN 0.743 nan 8.360 nan 0.000 0.491 58 T N -1.662 112.898 114.554 0.011 0.000 2.962 58 T HA -0.156 4.164 4.350 -0.051 0.000 0.270 58 T C 0.809 175.521 174.700 0.020 0.000 1.088 58 T CA 1.079 63.187 62.100 0.013 0.000 1.127 58 T CB 0.139 69.012 68.868 0.009 0.000 0.883 58 T HN 0.020 nan 8.240 nan 0.000 0.493 59 E N 1.316 121.528 120.200 0.020 0.000 2.738 59 E HA 0.269 4.589 4.350 -0.051 0.000 0.347 59 E C -2.526 174.095 176.600 0.035 0.000 1.077 59 E CA -1.802 54.620 56.400 0.037 0.000 0.755 59 E CB 1.316 31.032 29.700 0.026 0.000 1.576 59 E HN 0.004 nan 8.360 nan 0.000 0.379 60 P HA 0.018 nan 4.420 nan 0.000 0.233 60 P C -0.099 177.247 177.300 0.076 0.000 1.167 60 P CA 0.267 63.395 63.100 0.047 0.000 0.770 60 P CB 0.335 32.059 31.700 0.041 0.000 0.837 61 D N 0.759 121.232 120.400 0.122 0.000 2.339 61 D HA 0.192 4.801 4.640 -0.051 0.000 0.241 61 D C -0.314 176.132 176.300 0.244 0.000 1.183 61 D CA -0.264 53.863 54.000 0.211 0.000 0.859 61 D CB -0.009 40.949 40.800 0.263 0.000 1.067 61 D HN 0.018 nan 8.370 nan 0.000 0.484 62 L N 5.889 127.216 121.223 0.172 0.000 2.257 62 L HA 0.461 4.771 4.340 -0.051 0.000 0.290 62 L C -0.303 176.647 176.870 0.133 0.000 1.044 62 L CA -0.811 54.039 54.840 0.018 0.000 0.810 62 L CB -0.048 42.048 42.059 0.062 0.000 1.193 62 L HN 0.343 nan 8.230 nan 0.000 0.425 63 F N 2.188 122.112 119.950 -0.044 0.000 2.741 63 F HA 0.749 5.248 4.527 -0.046 0.000 0.313 63 F C -1.350 174.427 175.800 -0.038 0.000 1.153 63 F CA -1.225 56.775 58.000 -0.001 0.000 0.931 63 F CB 1.360 40.367 39.000 0.012 0.000 1.335 63 F HN 0.051 nan 8.300 nan 0.000 0.460 64 I N 2.003 122.733 120.570 0.267 0.000 2.498 64 I HA 0.562 4.702 4.170 -0.051 0.000 0.290 64 I C -0.893 175.399 176.117 0.293 0.000 1.032 64 I CA -0.708 60.688 61.300 0.160 0.000 1.073 64 I CB 2.272 40.326 38.000 0.090 0.000 1.251 64 I HN 0.739 nan 8.210 nan 0.000 0.426 65 R N 6.883 127.544 120.500 0.268 0.000 2.538 65 R HA 0.660 4.969 4.340 -0.051 0.000 0.292 65 R C -1.766 174.595 176.300 0.101 0.000 1.008 65 R CA -0.524 55.687 56.100 0.185 0.000 0.896 65 R CB 1.698 32.118 30.300 0.199 0.000 1.187 65 R HN 0.613 nan 8.270 nan 0.000 0.440 66 I N 3.011 123.620 120.570 0.064 0.000 2.377 66 I HA 0.330 4.470 4.170 -0.051 0.000 0.293 66 I C -0.378 175.756 176.117 0.028 0.000 0.987 66 I CA -0.685 60.638 61.300 0.038 0.000 1.185 66 I CB 2.383 40.405 38.000 0.037 0.000 1.341 66 I HN 0.557 nan 8.210 nan 0.000 0.455 67 T N 6.630 121.193 114.554 0.016 0.000 3.009 67 T HA 0.308 4.627 4.350 -0.051 0.000 0.346 67 T C -2.578 172.121 174.700 -0.001 0.000 1.092 67 T CA -1.168 60.936 62.100 0.007 0.000 1.080 67 T CB 1.196 70.065 68.868 0.002 0.000 1.037 67 T HN 0.348 nan 8.240 nan 0.000 0.487 68 P HA 0.315 nan 4.420 nan 0.000 0.275 68 P C -0.804 176.494 177.300 -0.004 0.000 1.227 68 P CA -0.578 62.527 63.100 0.009 0.000 0.781 68 P CB 1.010 32.725 31.700 0.026 0.000 0.906 69 K N 4.218 124.608 120.400 -0.017 0.000 2.753 69 K HA 0.218 4.507 4.320 -0.051 0.000 0.185 69 K C -1.767 174.827 176.600 -0.010 0.000 1.071 69 K CA -1.655 54.620 56.287 -0.020 0.000 0.999 69 K CB 1.730 34.203 32.500 -0.045 0.000 1.244 69 K HN 0.308 nan 8.250 nan 0.000 0.594 70 P HA -0.267 nan 4.420 nan 0.000 0.218 70 P C 1.045 178.358 177.300 0.022 0.000 1.148 70 P CA 1.397 64.508 63.100 0.017 0.000 0.822 70 P CB 0.365 32.077 31.700 0.019 0.000 0.784 71 E N 0.891 121.103 120.200 0.020 0.000 2.268 71 E HA -0.200 4.120 4.350 -0.051 0.000 0.195 71 E C 1.458 178.082 176.600 0.039 0.000 0.995 71 E CA 1.203 57.620 56.400 0.027 0.000 0.836 71 E CB -0.668 29.046 29.700 0.023 0.000 0.763 71 E HN 0.414 nan 8.360 nan 0.000 0.491 72 Q N 0.160 119.980 119.800 0.033 0.000 2.281 72 Q HA 0.180 4.490 4.340 -0.051 0.000 0.215 72 Q C -0.260 175.776 176.000 0.060 0.000 0.867 72 Q CA -0.177 55.659 55.803 0.055 0.000 0.940 72 Q CB 0.562 29.314 28.738 0.023 0.000 1.111 72 Q HN 0.127 nan 8.270 nan 0.000 0.513 73 K N 0.430 120.851 120.400 0.036 0.000 3.150 73 K HA -0.142 4.148 4.320 -0.051 0.000 0.267 73 K C -1.208 175.387 176.600 -0.009 0.000 1.028 73 K CA 0.100 56.413 56.287 0.044 0.000 0.753 73 K CB -1.404 31.150 32.500 0.089 0.000 1.288 73 K HN -0.001 nan 8.250 nan 0.000 0.473 74 V N 1.384 121.243 119.914 -0.091 0.000 2.540 74 V HA 0.474 4.564 4.120 -0.051 0.000 0.302 74 V C -0.604 175.411 176.094 -0.132 0.000 1.035 74 V CA -0.954 61.207 62.300 -0.232 0.000 0.873 74 V CB 1.723 33.284 31.823 -0.436 0.000 0.992 74 V HN 0.246 nan 8.190 nan 0.000 0.428 75 L N 4.946 126.100 121.223 -0.115 0.000 2.296 75 L HA 0.643 4.952 4.340 -0.051 0.000 0.286 75 L C -0.304 176.515 176.870 -0.086 0.000 1.023 75 L CA 0.314 55.123 54.840 -0.053 0.000 0.812 75 L CB 1.467 43.522 42.059 -0.005 0.000 1.223 75 L HN 0.707 nan 8.230 nan 0.000 0.421 76 E N 5.020 125.183 120.200 -0.062 0.000 2.183 76 E HA 0.581 4.900 4.350 -0.051 0.000 0.271 76 E C -1.308 175.275 176.600 -0.027 0.000 0.919 76 E CA -0.514 55.854 56.400 -0.054 0.000 0.781 76 E CB 1.794 31.468 29.700 -0.042 0.000 1.140 76 E HN 0.603 nan 8.360 nan 0.000 0.402 77 I N 3.528 124.079 120.570 -0.032 0.000 2.468 77 I HA 0.375 4.514 4.170 -0.051 0.000 0.285 77 I C -0.372 175.739 176.117 -0.010 0.000 1.039 77 I CA -0.635 60.652 61.300 -0.022 0.000 1.074 77 I CB 1.770 39.732 38.000 -0.063 0.000 1.228 77 I HN 0.283 nan 8.210 nan 0.000 0.436 78 R N 4.778 125.298 120.500 0.035 0.000 2.532 78 R HA 0.600 4.910 4.340 -0.051 0.000 0.295 78 R C -1.582 174.705 176.300 -0.022 0.000 0.968 78 R CA -0.410 55.715 56.100 0.042 0.000 0.916 78 R CB 1.805 32.191 30.300 0.144 0.000 1.124 78 R HN 0.796 nan 8.270 nan 0.000 0.463 79 D N 0.292 120.600 120.400 -0.154 0.000 2.661 79 D HA 0.152 4.761 4.640 -0.051 0.000 0.228 79 D C -0.892 175.117 176.300 -0.484 0.000 1.183 79 D CA -0.847 52.938 54.000 -0.357 0.000 0.844 79 D CB 2.068 42.712 40.800 -0.261 0.000 1.555 79 D HN 0.361 nan 8.370 nan 0.000 0.453 80 S N 0.125 115.371 115.700 -0.756 0.000 2.519 80 S HA 0.491 4.930 4.470 -0.051 0.000 0.245 80 S C 0.943 175.333 174.600 -0.349 0.000 1.152 80 S CA -0.595 57.275 58.200 -0.550 0.000 1.175 80 S CB -0.169 62.622 63.200 -0.682 0.000 0.829 80 S HN 0.686 nan 8.310 nan 0.000 0.472 81 G N 1.336 109.957 108.800 -0.298 0.000 2.486 81 G HA2 0.352 4.281 3.960 -0.051 0.000 0.272 81 G HA3 0.352 4.281 3.960 -0.051 0.000 0.272 81 G C 0.744 175.560 174.900 -0.140 0.000 1.426 81 G CA -0.490 44.477 45.100 -0.221 0.000 1.058 81 G HN 0.462 nan 8.290 nan 0.000 0.531 82 I N -0.262 120.247 120.570 -0.102 0.000 2.614 82 I HA 0.179 4.319 4.170 -0.051 0.000 0.258 82 I C 1.433 177.516 176.117 -0.057 0.000 1.189 82 I CA 1.545 62.806 61.300 -0.066 0.000 1.462 82 I CB -0.532 37.438 38.000 -0.049 0.000 1.092 82 I HN 0.980 nan 8.210 nan 0.000 0.442 83 G N 0.934 109.694 108.800 -0.066 0.000 2.796 83 G HA2 -0.261 3.669 3.960 -0.051 0.000 0.226 83 G HA3 -0.261 3.669 3.960 -0.051 0.000 0.226 83 G C -0.486 174.387 174.900 -0.044 0.000 1.381 83 G CA -0.065 45.007 45.100 -0.047 0.000 0.867 83 G HN 0.283 nan 8.290 nan 0.000 0.552 84 M N 0.721 120.305 119.600 -0.028 0.000 2.446 84 M HA 0.481 4.930 4.480 -0.051 0.000 0.294 84 M C 0.661 176.958 176.300 -0.005 0.000 1.158 84 M CA -0.347 54.928 55.300 -0.041 0.000 0.899 84 M CB 2.642 35.192 32.600 -0.083 0.000 1.687 84 M HN 1.101 nan 8.290 nan 0.000 0.455 85 T N -1.910 112.633 114.554 -0.018 0.000 2.754 85 T HA 0.293 4.612 4.350 -0.051 0.000 0.286 85 T C 0.956 175.620 174.700 -0.059 0.000 0.997 85 T CA -0.568 61.533 62.100 0.001 0.000 0.982 85 T CB 1.316 70.176 68.868 -0.013 0.000 1.027 85 T HN 0.827 nan 8.240 nan 0.000 0.529 86 K N 0.247 120.560 120.400 -0.145 0.000 2.032 86 K HA -0.131 4.159 4.320 -0.051 0.000 0.209 86 K C 2.524 179.013 176.600 -0.185 0.000 1.048 86 K CA 1.406 57.469 56.287 -0.374 0.000 0.927 86 K CB -0.966 31.119 32.500 -0.691 0.000 0.712 86 K HN 0.719 nan 8.250 nan 0.000 0.441 87 A N 1.347 124.093 122.820 -0.123 0.000 1.917 87 A HA -0.235 4.054 4.320 -0.051 0.000 0.219 87 A C 1.846 179.380 177.584 -0.084 0.000 1.182 87 A CA 1.976 53.966 52.037 -0.079 0.000 0.633 87 A CB -0.533 18.434 19.000 -0.055 0.000 0.819 87 A HN 0.526 nan 8.150 nan 0.000 0.448 88 E N -0.343 119.801 120.200 -0.094 0.000 2.106 88 E HA -0.087 4.232 4.350 -0.051 0.000 0.192 88 E C 1.961 178.459 176.600 -0.170 0.000 0.984 88 E CA 0.868 57.196 56.400 -0.121 0.000 0.806 88 E CB -0.249 29.385 29.700 -0.110 0.000 0.750 88 E HN 0.642 nan 8.360 nan 0.000 0.458 89 L N 0.707 121.845 121.223 -0.142 0.000 2.017 89 L HA -0.191 4.118 4.340 -0.051 0.000 0.208 89 L C 2.476 179.265 176.870 -0.135 0.000 1.073 89 L CA 1.071 55.813 54.840 -0.163 0.000 0.745 89 L CB -0.388 41.678 42.059 0.012 0.000 0.894 89 L HN 0.162 nan 8.230 nan 0.000 0.432 90 I N -0.053 120.504 120.570 -0.022 0.000 2.142 90 I HA -0.283 3.857 4.170 -0.051 0.000 0.240 90 I C 2.285 178.337 176.117 -0.108 0.000 1.078 90 I CA 1.231 62.557 61.300 0.044 0.000 1.343 90 I CB -0.480 37.599 38.000 0.132 0.000 1.046 90 I HN 0.369 nan 8.210 nan 0.000 0.405 91 N N 1.180 119.820 118.700 -0.100 0.000 2.080 91 N HA -0.142 4.567 4.740 -0.051 0.000 0.189 91 N C 1.484 176.882 175.510 -0.187 0.000 1.036 91 N CA 1.611 54.594 53.050 -0.112 0.000 0.846 91 N CB -0.745 37.692 38.487 -0.084 0.000 1.015 91 N HN 0.519 nan 8.380 nan 0.000 0.423 92 N N 0.619 119.172 118.700 -0.245 0.000 2.132 92 N HA 0.093 4.802 4.740 -0.051 0.000 0.187 92 N C 1.826 177.067 175.510 -0.448 0.000 1.038 92 N CA 0.499 53.368 53.050 -0.302 0.000 0.846 92 N CB -0.043 38.267 38.487 -0.296 0.000 1.012 92 N HN 0.039 nan 8.380 nan 0.000 0.429 93 L N 0.678 121.508 121.223 -0.654 0.000 2.156 93 L HA 0.010 4.319 4.340 -0.051 0.000 0.208 93 L C 2.561 179.057 176.870 -0.624 0.000 1.095 93 L CA 0.793 55.034 54.840 -0.997 0.000 0.770 93 L CB -0.758 40.163 42.059 -1.897 0.000 0.914 93 L HN 0.310 nan 8.230 nan 0.000 0.439 94 G N -0.408 107.988 108.800 -0.673 0.000 2.418 94 G HA2 -0.230 3.700 3.960 -0.051 0.000 0.217 94 G HA3 -0.230 3.700 3.960 -0.051 0.000 0.217 94 G C 1.598 176.240 174.900 -0.430 0.000 1.158 94 G CA 1.255 45.618 45.100 -1.229 0.000 0.771 94 G HN 0.240 nan 8.290 nan 0.000 0.545 95 T N 1.190 115.587 114.554 -0.261 0.000 2.821 95 T HA -0.009 4.310 4.350 -0.051 0.000 0.267 95 T C 2.387 177.044 174.700 -0.072 0.000 1.046 95 T CA 0.796 62.830 62.100 -0.111 0.000 1.139 95 T CB -0.129 68.674 68.868 -0.109 0.000 0.871 95 T HN 0.240 nan 8.240 nan 0.000 0.454 96 I N 1.249 121.723 120.570 -0.160 0.000 2.179 96 I HA -0.195 3.945 4.170 -0.051 0.000 0.242 96 I C 2.894 179.090 176.117 0.131 0.000 1.088 96 I CA 1.188 62.428 61.300 -0.099 0.000 1.357 96 I CB -0.450 37.272 38.000 -0.465 0.000 1.051 96 I HN 0.193 nan 8.210 nan 0.000 0.409 97 A N 0.774 123.680 122.820 0.143 0.000 1.902 97 A HA -0.215 4.074 4.320 -0.051 0.000 0.217 97 A C 2.313 180.023 177.584 0.210 0.000 1.181 97 A CA 1.621 53.833 52.037 0.292 0.000 0.623 97 A CB -0.428 18.829 19.000 0.428 0.000 0.818 97 A HN 0.323 nan 8.150 nan 0.000 0.443 98 K N 0.269 120.778 120.400 0.182 0.000 2.057 98 K HA -0.109 4.180 4.320 -0.051 0.000 0.206 98 K C 2.397 179.042 176.600 0.076 0.000 1.050 98 K CA 1.584 57.959 56.287 0.146 0.000 0.935 98 K CB -0.209 32.381 32.500 0.151 0.000 0.715 98 K HN 0.656 nan 8.250 nan 0.000 0.439 99 S N 0.448 116.178 115.700 0.050 0.000 2.428 99 S HA -0.046 4.394 4.470 -0.051 0.000 0.230 99 S C 1.575 176.109 174.600 -0.111 0.000 1.014 99 S CA 0.642 58.816 58.200 -0.042 0.000 0.957 99 S CB -0.347 62.808 63.200 -0.075 0.000 0.784 99 S HN 0.253 nan 8.310 nan 0.000 0.499 100 G N 3.515 112.345 108.800 0.050 0.000 3.102 100 G HA2 0.371 4.300 3.960 -0.051 0.000 0.264 100 G HA3 0.371 4.300 3.960 -0.051 0.000 0.264 100 G C 0.373 175.354 174.900 0.136 0.000 0.788 100 G CA 0.050 45.222 45.100 0.120 0.000 2.029 100 G HN 0.645 nan 8.290 nan 0.000 0.608 101 T N -1.625 112.993 114.554 0.106 0.000 2.748 101 T HA 0.131 4.450 4.350 -0.051 0.000 0.304 101 T C 1.762 176.531 174.700 0.115 0.000 1.041 101 T CA 0.094 62.252 62.100 0.096 0.000 1.033 101 T CB 1.122 70.038 68.868 0.080 0.000 0.995 101 T HN 0.512 nan 8.240 nan 0.000 0.536 102 K N 0.573 121.010 120.400 0.062 0.000 2.147 102 K HA -0.064 4.225 4.320 -0.051 0.000 0.205 102 K C 2.372 179.000 176.600 0.047 0.000 1.049 102 K CA 1.243 57.555 56.287 0.043 0.000 0.936 102 K CB -0.764 31.747 32.500 0.019 0.000 0.722 102 K HN 0.596 nan 8.250 nan 0.000 0.446 103 A N 1.520 124.376 122.820 0.060 0.000 1.873 103 A HA -0.091 4.199 4.320 -0.051 0.000 0.215 103 A C 2.047 179.657 177.584 0.044 0.000 1.186 103 A CA 1.136 53.200 52.037 0.045 0.000 0.616 103 A CB -0.804 18.227 19.000 0.052 0.000 0.823 103 A HN 0.476 nan 8.150 nan 0.000 0.442 104 F N 0.396 120.327 119.950 -0.032 0.000 2.069 104 F HA -0.230 4.261 4.527 -0.060 0.000 0.298 104 F C 2.279 178.051 175.800 -0.047 0.000 1.113 104 F CA 2.213 60.179 58.000 -0.057 0.000 1.214 104 F CB -0.178 38.763 39.000 -0.098 0.000 0.978 104 F HN 0.095 nan 8.300 nan 0.000 0.474 105 M N 0.311 119.887 119.600 -0.040 0.000 2.202 105 M HA -0.203 4.246 4.480 -0.051 0.000 0.262 105 M C 2.039 178.255 176.300 -0.141 0.000 1.063 105 M CA 1.564 56.810 55.300 -0.091 0.000 1.097 105 M CB -1.301 31.360 32.600 0.103 0.000 1.382 105 M HN 0.350 nan 8.290 nan 0.000 0.413 106 E N 0.378 120.520 120.200 -0.097 0.000 2.051 106 E HA -0.135 4.184 4.350 -0.051 0.000 0.192 106 E C 2.116 178.640 176.600 -0.126 0.000 0.991 106 E CA 1.341 57.694 56.400 -0.078 0.000 0.799 106 E CB -0.099 29.576 29.700 -0.043 0.000 0.748 106 E HN 0.512 nan 8.360 nan 0.000 0.449 107 A N 0.835 123.544 122.820 -0.185 0.000 1.978 107 A HA -0.176 4.113 4.320 -0.051 0.000 0.220 107 A C 2.102 179.540 177.584 -0.243 0.000 1.170 107 A CA 1.036 52.953 52.037 -0.199 0.000 0.636 107 A CB -0.398 18.471 19.000 -0.218 0.000 0.810 107 A HN 0.167 nan 8.150 nan 0.000 0.448 108 L N -0.109 120.894 121.223 -0.367 0.000 2.072 108 L HA 0.064 4.373 4.340 -0.051 0.000 0.205 108 L C 1.113 177.904 176.870 -0.131 0.000 1.079 108 L CA 0.991 55.654 54.840 -0.294 0.000 0.752 108 L CB -0.387 41.434 42.059 -0.397 0.000 0.906 108 L HN 0.181 nan 8.230 nan 0.000 0.436 109 S N 0.870 116.508 115.700 -0.104 0.000 2.544 109 S HA 0.410 4.850 4.470 -0.051 0.000 0.290 109 S C 0.329 174.900 174.600 -0.048 0.000 1.276 109 S CA 0.055 58.228 58.200 -0.046 0.000 1.075 109 S CB -0.463 62.719 63.200 -0.029 0.000 0.849 109 S HN 0.676 nan 8.310 nan 0.000 0.494 110 A N 2.477 125.278 122.820 -0.033 0.000 2.435 110 A HA 0.269 4.558 4.320 -0.051 0.000 0.686 110 A C 1.290 178.847 177.584 -0.046 0.000 0.139 110 A CA 0.503 52.519 52.037 -0.034 0.000 0.032 110 A CB -1.379 17.603 19.000 -0.030 0.000 3.974 110 A HN 2.264 nan 8.150 nan 0.000 0.548 111 G N -0.539 108.233 108.800 -0.045 0.000 2.491 111 G HA2 0.330 4.260 3.960 -0.051 0.000 0.203 111 G HA3 0.330 4.260 3.960 -0.051 0.000 0.203 111 G C 0.866 175.728 174.900 -0.064 0.000 1.052 111 G CA 1.243 46.311 45.100 -0.053 0.000 0.675 111 G HN 2.704 nan 8.290 nan 0.000 0.504 112 A N -0.274 122.512 122.820 -0.056 0.000 2.653 112 A HA 0.560 4.850 4.320 -0.051 0.000 0.248 112 A C 0.904 178.470 177.584 -0.029 0.000 1.211 112 A CA 1.573 53.568 52.037 -0.070 0.000 0.991 112 A CB 0.375 19.351 19.000 -0.039 0.000 1.252 112 A HN 0.866 nan 8.150 nan 0.000 0.593 113 D N -0.976 119.418 120.400 -0.011 0.000 4.541 113 D HA -0.258 4.352 4.640 -0.051 0.000 0.209 113 D C 0.895 177.233 176.300 0.062 0.000 0.584 113 D CA 2.946 56.956 54.000 0.016 0.000 1.297 113 D CB -1.129 39.678 40.800 0.012 0.000 0.807 113 D HN 1.248 nan 8.370 nan 0.000 0.433 114 V N -5.030 114.953 119.914 0.115 0.000 4.504 114 V HA 0.868 4.957 4.120 -0.051 0.000 0.298 114 V C 0.087 176.356 176.094 0.292 0.000 1.446 114 V CA 0.262 62.672 62.300 0.184 0.000 0.890 114 V CB 1.342 33.271 31.823 0.175 0.000 1.281 114 V HN 1.162 nan 8.190 nan 0.000 0.461 115 S N -0.932 114.937 115.700 0.281 0.000 2.738 115 S HA -0.109 4.330 4.470 -0.051 0.000 0.857 115 S C -0.268 174.416 174.600 0.139 0.000 0.820 115 S CA 0.493 58.815 58.200 0.203 0.000 1.544 115 S CB -0.971 62.346 63.200 0.194 0.000 1.111 115 S HN 1.487 nan 8.310 nan 0.000 0.235 116 M N 5.740 125.377 119.600 0.062 0.000 2.557 116 M HA 0.385 4.834 4.480 -0.051 0.000 0.262 116 M C 0.465 176.747 176.300 -0.030 0.000 1.168 116 M CA 0.974 56.283 55.300 0.015 0.000 1.194 116 M CB 0.189 32.739 32.600 -0.084 0.000 1.311 116 M HN 0.714 nan 8.290 nan 0.000 0.489 117 I N 0.096 120.617 120.570 -0.082 0.000 3.237 117 I HA 0.669 4.808 4.170 -0.051 0.000 0.308 117 I C 0.580 176.595 176.117 -0.170 0.000 1.093 117 I CA -0.588 60.652 61.300 -0.099 0.000 1.001 117 I CB 1.485 39.430 38.000 -0.092 0.000 1.245 117 I HN 0.469 nan 8.210 nan 0.000 0.485 118 G N 1.742 110.449 108.800 -0.156 0.000 2.860 118 G HA2 -0.200 3.730 3.960 -0.051 0.000 0.553 118 G HA3 -0.200 3.730 3.960 -0.051 0.000 0.553 118 G C -0.649 174.082 174.900 -0.280 0.000 1.439 118 G CA -0.610 44.360 45.100 -0.217 0.000 0.879 118 G HN 0.709 nan 8.290 nan 0.000 0.545 119 Q N -0.404 119.229 119.800 -0.278 0.000 2.349 119 Q HA 0.440 4.749 4.340 -0.051 0.000 0.287 119 Q C 1.249 177.011 176.000 -0.398 0.000 1.044 119 Q CA 1.552 57.244 55.803 -0.185 0.000 0.918 119 Q CB -0.242 28.477 28.738 -0.030 0.000 1.242 119 Q HN 2.019 nan 8.270 nan 0.000 0.405 120 F N -1.082 118.891 119.950 0.038 0.000 3.057 120 F HA -0.216 4.306 4.527 -0.009 0.000 0.287 120 F C 0.180 176.016 175.800 0.059 0.000 0.834 120 F CA 0.252 58.279 58.000 0.046 0.000 1.147 120 F CB -1.890 37.131 39.000 0.036 0.000 1.245 120 F HN 0.461 nan 8.300 nan 0.000 0.509 121 G N 0.412 109.206 108.800 -0.009 0.000 2.425 121 G HA2 0.556 4.486 3.960 -0.051 0.000 0.302 121 G HA3 0.556 4.486 3.960 -0.051 0.000 0.302 121 G C 0.386 175.366 174.900 0.133 0.000 1.159 121 G CA -0.261 44.851 45.100 0.019 0.000 0.865 121 G HN 1.250 nan 8.290 nan 0.000 0.515 122 V N -0.209 119.816 119.914 0.186 0.000 3.159 122 V HA 0.584 4.673 4.120 -0.051 0.000 0.333 122 V C 1.325 177.597 176.094 0.296 0.000 1.424 122 V CA 0.618 63.091 62.300 0.287 0.000 1.125 122 V CB -0.748 31.298 31.823 0.372 0.000 1.075 122 V HN 1.852 nan 8.190 nan 0.000 0.482 123 G N 1.463 110.352 108.800 0.148 0.000 2.596 123 G HA2 -0.429 3.501 3.960 -0.051 0.000 0.295 123 G HA3 -0.429 3.501 3.960 -0.051 0.000 0.295 123 G C 0.400 175.327 174.900 0.045 0.000 1.240 123 G CA 0.964 46.107 45.100 0.070 0.000 0.985 123 G HN 0.621 nan 8.290 nan 0.000 0.555 124 F N 0.603 120.425 119.950 -0.214 0.000 2.192 124 F HA -0.063 4.422 4.527 -0.069 0.000 0.301 124 F C 2.760 178.398 175.800 -0.271 0.000 1.079 124 F CA 2.638 60.446 58.000 -0.320 0.000 1.303 124 F CB -0.404 38.319 39.000 -0.463 0.000 1.024 124 F HN 0.440 nan 8.300 nan 0.000 0.494 125 Y N -0.232 120.272 120.300 0.341 0.000 2.207 125 Y HA -0.315 4.203 4.550 -0.052 0.000 0.287 125 Y C 2.852 178.909 175.900 0.262 0.000 1.156 125 Y CA 1.279 59.633 58.100 0.423 0.000 1.182 125 Y CB -1.005 37.750 38.460 0.491 0.000 0.979 125 Y HN 0.149 nan 8.280 nan 0.000 0.521 126 S N 0.146 116.013 115.700 0.278 0.000 2.442 126 S HA -0.170 4.270 4.470 -0.051 0.000 0.236 126 S C 1.733 176.409 174.600 0.125 0.000 1.007 126 S CA 1.094 59.423 58.200 0.216 0.000 0.965 126 S CB -0.879 62.467 63.200 0.243 0.000 0.773 126 S HN 0.501 nan 8.310 nan 0.000 0.504 127 L N -0.741 120.434 121.223 -0.081 0.000 2.093 127 L HA 0.065 4.374 4.340 -0.051 0.000 0.208 127 L C 1.954 178.743 176.870 -0.135 0.000 1.085 127 L CA 1.027 55.740 54.840 -0.212 0.000 0.755 127 L CB -0.671 40.974 42.059 -0.690 0.000 0.904 127 L HN 0.248 nan 8.230 nan 0.000 0.435 128 F N -0.005 120.019 119.950 0.122 0.000 2.699 128 F HA -0.059 4.444 4.527 -0.041 0.000 0.298 128 F C 1.957 177.819 175.800 0.103 0.000 1.154 128 F CA 0.699 58.794 58.000 0.158 0.000 1.457 128 F CB -0.605 38.551 39.000 0.260 0.000 1.106 128 F HN 0.004 nan 8.300 nan 0.000 0.585 129 L N -1.701 119.640 121.223 0.196 0.000 2.477 129 L HA 0.026 4.336 4.340 -0.051 0.000 0.220 129 L C 1.653 178.521 176.870 -0.003 0.000 1.106 129 L CA 0.239 55.136 54.840 0.095 0.000 0.851 129 L CB -0.056 42.041 42.059 0.063 0.000 0.994 129 L HN -0.077 nan 8.230 nan 0.000 0.462 130 V N -0.900 118.972 119.914 -0.070 0.000 3.635 130 V HA 0.359 4.449 4.120 -0.051 0.000 0.266 130 V C 0.567 176.642 176.094 -0.031 0.000 1.316 130 V CA 0.413 62.621 62.300 -0.153 0.000 1.060 130 V CB 0.823 32.335 31.823 -0.518 0.000 0.820 130 V HN 0.261 nan 8.190 nan 0.000 0.447 131 A N -0.871 121.981 122.820 0.054 0.000 2.475 131 A HA 0.599 4.889 4.320 -0.051 0.000 0.301 131 A C -0.098 177.632 177.584 0.243 0.000 1.059 131 A CA -0.325 51.794 52.037 0.137 0.000 0.710 131 A CB 1.387 20.461 19.000 0.123 0.000 1.288 131 A HN 0.068 nan 8.150 nan 0.000 0.408 132 D N -0.045 120.491 120.400 0.227 0.000 2.355 132 D HA 0.081 4.691 4.640 -0.051 0.000 0.206 132 D C 0.481 176.925 176.300 0.240 0.000 1.010 132 D CA 0.785 54.914 54.000 0.215 0.000 0.875 132 D CB 0.510 41.384 40.800 0.124 0.000 0.966 132 D HN 0.543 nan 8.370 nan 0.000 0.512 133 R N 0.531 121.185 120.500 0.258 0.000 2.621 133 R HA 0.509 4.819 4.340 -0.051 0.000 0.292 133 R C -1.751 174.792 176.300 0.406 0.000 0.969 133 R CA -0.442 55.781 56.100 0.206 0.000 0.887 133 R CB 2.023 32.235 30.300 -0.146 0.000 1.180 133 R HN -0.286 nan 8.270 nan 0.000 0.450 134 V N 3.785 123.957 119.914 0.430 0.000 2.686 134 V HA 0.370 4.460 4.120 -0.051 0.000 0.306 134 V C -0.779 175.610 176.094 0.491 0.000 1.065 134 V CA -0.809 61.768 62.300 0.462 0.000 0.894 134 V CB 2.005 34.066 31.823 0.396 0.000 1.004 134 V HN 0.797 nan 8.190 nan 0.000 0.424 135 Q N 2.142 122.228 119.800 0.477 0.000 2.345 135 Q HA 0.799 5.109 4.340 -0.051 0.000 0.268 135 Q C -1.552 174.698 176.000 0.416 0.000 1.054 135 Q CA -0.749 55.322 55.803 0.447 0.000 0.835 135 Q CB 3.038 32.015 28.738 0.398 0.000 1.339 135 Q HN 0.565 nan 8.270 nan 0.000 0.447 136 V N 3.769 123.962 119.914 0.465 0.000 2.447 136 V HA 0.401 4.491 4.120 -0.051 0.000 0.292 136 V C -0.625 175.627 176.094 0.263 0.000 1.021 136 V CA -0.486 62.005 62.300 0.318 0.000 0.850 136 V CB 1.351 33.342 31.823 0.280 0.000 1.005 136 V HN 0.661 nan 8.190 nan 0.000 0.426 137 I N 3.544 124.221 120.570 0.179 0.000 2.342 137 I HA 0.547 4.687 4.170 -0.051 0.000 0.291 137 I C 0.356 176.541 176.117 0.114 0.000 1.010 137 I CA 0.318 61.710 61.300 0.153 0.000 1.308 137 I CB 1.598 39.669 38.000 0.118 0.000 1.400 137 I HN 0.580 nan 8.210 nan 0.000 0.488 138 S N 5.010 120.786 115.700 0.126 0.000 2.546 138 S HA 0.621 5.061 4.470 -0.051 0.000 0.274 138 S C -1.091 173.564 174.600 0.093 0.000 1.121 138 S CA -0.699 57.552 58.200 0.085 0.000 0.887 138 S CB 1.571 64.810 63.200 0.064 0.000 1.094 138 S HN 0.523 nan 8.310 nan 0.000 0.474 139 K N 1.839 122.270 120.400 0.053 0.000 2.613 139 K HA 0.567 4.856 4.320 -0.051 0.000 0.248 139 K C -1.033 175.584 176.600 0.028 0.000 0.959 139 K CA -0.277 56.040 56.287 0.050 0.000 0.855 139 K CB 1.614 34.132 32.500 0.031 0.000 1.143 139 K HN 0.448 nan 8.250 nan 0.000 0.437 140 S N 3.162 118.886 115.700 0.040 0.000 2.549 140 S HA 0.342 4.782 4.470 -0.051 0.000 0.297 140 S C 0.498 175.111 174.600 0.022 0.000 1.115 140 S CA -0.630 57.581 58.200 0.019 0.000 1.059 140 S CB 0.813 64.023 63.200 0.018 0.000 1.046 140 S HN 0.641 nan 8.310 nan 0.000 0.506 141 N N 2.526 121.233 118.700 0.010 0.000 2.258 141 N HA -0.085 4.625 4.740 -0.051 0.000 0.187 141 N C 0.356 175.878 175.510 0.019 0.000 1.012 141 N CA 1.119 54.176 53.050 0.012 0.000 0.870 141 N CB -0.194 38.297 38.487 0.006 0.000 0.977 141 N HN 0.640 nan 8.380 nan 0.000 0.434 142 D N -0.274 120.139 120.400 0.021 0.000 2.328 142 D HA 0.068 4.677 4.640 -0.051 0.000 0.221 142 D C -0.035 176.292 176.300 0.045 0.000 1.072 142 D CA 0.391 54.407 54.000 0.026 0.000 0.850 142 D CB 0.532 41.341 40.800 0.016 0.000 0.922 142 D HN 0.174 nan 8.370 nan 0.000 0.516 143 D N -0.568 119.870 120.400 0.063 0.000 2.768 143 D HA 0.157 4.766 4.640 -0.051 0.000 0.327 143 D C -0.576 175.789 176.300 0.109 0.000 1.302 143 D CA -0.385 53.681 54.000 0.111 0.000 0.897 143 D CB 1.573 42.465 40.800 0.154 0.000 1.420 143 D HN -0.364 nan 8.370 nan 0.000 0.494 144 E N 0.208 120.496 120.200 0.146 0.000 2.330 144 E HA 0.205 4.524 4.350 -0.051 0.000 0.256 144 E C -0.439 176.150 176.600 -0.020 0.000 1.146 144 E CA -0.445 55.960 56.400 0.008 0.000 0.945 144 E CB 0.487 30.122 29.700 -0.108 0.000 1.182 144 E HN 0.324 nan 8.360 nan 0.000 0.480 145 Q N 0.636 120.360 119.800 -0.127 0.000 2.296 145 Q HA 0.182 4.492 4.340 -0.051 0.000 0.262 145 Q C -1.355 174.511 176.000 -0.222 0.000 0.981 145 Q CA 0.219 55.975 55.803 -0.079 0.000 0.905 145 Q CB 0.271 28.978 28.738 -0.051 0.000 1.186 145 Q HN 0.354 nan 8.270 nan 0.000 0.399 146 Y N 2.519 122.858 120.300 0.065 0.000 2.605 146 Y HA 0.548 5.067 4.550 -0.052 0.000 0.343 146 Y C -0.512 175.458 175.900 0.117 0.000 1.036 146 Y CA -0.993 57.159 58.100 0.087 0.000 1.065 146 Y CB 1.731 40.249 38.460 0.096 0.000 1.288 146 Y HN 0.470 nan 8.280 nan 0.000 0.481 147 I N 1.232 122.005 120.570 0.339 0.000 2.418 147 I HA 0.195 4.335 4.170 -0.051 0.000 0.287 147 I C -1.317 175.001 176.117 0.335 0.000 1.008 147 I CA -0.466 61.005 61.300 0.284 0.000 1.104 147 I CB 1.281 39.400 38.000 0.198 0.000 1.264 147 I HN 0.539 nan 8.210 nan 0.000 0.438 148 W N 7.365 128.762 121.300 0.161 0.000 2.496 148 W HA 0.604 5.243 4.660 -0.035 0.000 0.327 148 W C -0.574 176.057 176.519 0.187 0.000 1.086 148 W CA -0.142 57.301 57.345 0.162 0.000 1.222 148 W CB 1.171 30.689 29.460 0.096 0.000 1.304 148 W HN 0.471 nan 8.180 nan 0.000 0.547 149 E N 3.728 123.613 120.200 -0.525 0.000 2.372 149 E HA 0.483 4.803 4.350 -0.051 0.000 0.279 149 E C -1.841 174.276 176.600 -0.806 0.000 0.946 149 E CA -0.634 55.497 56.400 -0.449 0.000 0.769 149 E CB 2.141 31.765 29.700 -0.126 0.000 1.230 149 E HN 0.299 nan 8.360 nan 0.000 0.442 150 S N 2.520 117.953 115.700 -0.446 0.000 2.537 150 S HA 0.419 4.859 4.470 -0.051 0.000 0.270 150 S C -1.697 172.940 174.600 0.060 0.000 1.142 150 S CA -0.777 57.298 58.200 -0.209 0.000 0.870 150 S CB 1.317 64.455 63.200 -0.104 0.000 1.112 150 S HN 0.517 nan 8.310 nan 0.000 0.466 151 N N 2.368 121.058 118.700 -0.016 0.000 2.707 151 N HA 0.426 5.136 4.740 -0.051 0.000 0.235 151 N C -0.019 175.445 175.510 -0.076 0.000 1.028 151 N CA 0.597 53.645 53.050 -0.003 0.000 0.906 151 N CB 1.196 39.653 38.487 -0.050 0.000 1.131 151 N HN 1.111 nan 8.380 nan 0.000 0.509 152 A N 1.649 124.390 122.820 -0.131 0.000 2.846 152 A HA -0.093 4.197 4.320 -0.051 0.000 0.287 152 A C 1.066 178.307 177.584 -0.573 0.000 1.469 152 A CA 1.007 52.823 52.037 -0.368 0.000 0.757 152 A CB -2.028 16.913 19.000 -0.098 0.000 1.033 152 A HN 1.197 nan 8.150 nan 0.000 0.516 153 G N -1.735 106.560 108.800 -0.842 0.000 2.645 153 G HA2 0.376 4.305 3.960 -0.051 0.000 0.246 153 G HA3 0.376 4.305 3.960 -0.051 0.000 0.246 153 G C 1.275 176.106 174.900 -0.115 0.000 1.322 153 G CA 1.437 46.307 45.100 -0.383 0.000 0.898 153 G HN 2.863 nan 8.290 nan 0.000 0.573 154 G N -1.917 106.878 108.800 -0.009 0.000 5.219 154 G HA2 0.159 4.088 3.960 -0.051 0.000 0.267 154 G HA3 0.159 4.088 3.960 -0.051 0.000 0.267 154 G C 1.178 176.112 174.900 0.056 0.000 1.495 154 G CA 2.055 47.164 45.100 0.014 0.000 0.988 154 G HN 2.908 nan 8.290 nan 0.000 0.707 155 S N 0.381 116.096 115.700 0.025 0.000 2.715 155 S HA 0.949 5.389 4.470 -0.051 0.000 0.307 155 S C -0.553 174.069 174.600 0.036 0.000 1.119 155 S CA 0.211 58.412 58.200 0.002 0.000 0.937 155 S CB 2.573 65.711 63.200 -0.103 0.000 1.150 155 S HN 2.116 nan 8.310 nan 0.000 0.521 156 F N -1.710 118.143 119.950 -0.162 0.000 2.713 156 F HA 0.825 5.326 4.527 -0.044 0.000 0.311 156 F C -0.868 174.752 175.800 -0.300 0.000 1.141 156 F CA -0.623 57.164 58.000 -0.355 0.000 0.939 156 F CB 1.169 39.927 39.000 -0.403 0.000 1.325 156 F HN 0.873 nan 8.300 nan 0.000 0.453 157 T N -0.663 113.699 114.554 -0.320 0.000 2.901 157 T HA 0.855 5.174 4.350 -0.051 0.000 0.293 157 T C -1.626 173.060 174.700 -0.023 0.000 1.084 157 T CA -0.975 60.987 62.100 -0.229 0.000 1.008 157 T CB 1.754 70.518 68.868 -0.174 0.000 1.170 157 T HN 0.897 nan 8.240 nan 0.000 0.509 158 V N 1.329 121.281 119.914 0.063 0.000 2.711 158 V HA 0.790 4.880 4.120 -0.051 0.000 0.304 158 V C -0.327 175.870 176.094 0.171 0.000 1.097 158 V CA -0.426 61.981 62.300 0.178 0.000 0.906 158 V CB 1.736 33.685 31.823 0.210 0.000 1.015 158 V HN 1.397 nan 8.190 nan 0.000 0.427 159 T N 3.801 118.512 114.554 0.262 0.000 2.894 159 T HA 0.638 4.957 4.350 -0.051 0.000 0.309 159 T C -1.148 173.764 174.700 0.355 0.000 1.208 159 T CA -0.603 61.659 62.100 0.269 0.000 1.016 159 T CB 1.635 70.578 68.868 0.125 0.000 1.192 159 T HN 0.547 nan 8.240 nan 0.000 0.491 160 L N 3.289 124.642 121.223 0.217 0.000 2.499 160 L HA 0.357 4.667 4.340 -0.051 0.000 0.273 160 L C 0.186 176.999 176.870 -0.095 0.000 1.195 160 L CA 0.341 55.068 54.840 -0.190 0.000 0.882 160 L CB 0.282 42.236 42.059 -0.175 0.000 1.133 160 L HN 0.739 nan 8.230 nan 0.000 0.483 161 D N 4.037 124.347 120.400 -0.150 0.000 2.325 161 D HA 0.107 4.717 4.640 -0.051 0.000 0.251 161 D C -0.112 176.158 176.300 -0.050 0.000 1.196 161 D CA 0.164 54.136 54.000 -0.046 0.000 0.866 161 D CB 0.697 41.485 40.800 -0.020 0.000 1.101 161 D HN 0.690 nan 8.370 nan 0.000 0.476 162 E N 1.928 122.118 120.200 -0.016 0.000 2.810 162 E HA 0.078 4.398 4.350 -0.051 0.000 0.214 162 E C 1.008 177.610 176.600 0.005 0.000 0.980 162 E CA -0.109 56.283 56.400 -0.013 0.000 1.159 162 E CB 0.984 30.677 29.700 -0.013 0.000 1.047 162 E HN 0.337 nan 8.360 nan 0.000 0.484 163 V N -3.300 116.624 119.914 0.016 0.000 3.350 163 V HA 0.289 4.378 4.120 -0.051 0.000 0.246 163 V C 0.475 176.587 176.094 0.031 0.000 1.363 163 V CA -0.194 62.122 62.300 0.026 0.000 1.162 163 V CB 0.211 32.057 31.823 0.038 0.000 0.947 163 V HN -0.004 nan 8.190 nan 0.000 0.454 164 N N 2.400 121.121 118.700 0.035 0.000 2.448 164 N HA 0.248 4.957 4.740 -0.051 0.000 0.274 164 N C -0.276 175.251 175.510 0.028 0.000 1.239 164 N CA -0.288 52.785 53.050 0.038 0.000 0.982 164 N CB 0.398 38.916 38.487 0.051 0.000 1.199 164 N HN 0.643 nan 8.380 nan 0.000 0.576 165 E N 0.906 121.124 120.200 0.030 0.000 2.398 165 E HA 0.033 4.352 4.350 -0.051 0.000 0.263 165 E C -0.397 176.220 176.600 0.027 0.000 1.046 165 E CA -0.056 56.360 56.400 0.026 0.000 0.908 165 E CB 0.800 30.517 29.700 0.028 0.000 0.963 165 E HN 0.224 nan 8.360 nan 0.000 0.431 166 R N 2.204 122.716 120.500 0.021 0.000 2.347 166 R HA 0.281 4.590 4.340 -0.051 0.000 0.304 166 R C -0.216 176.103 176.300 0.032 0.000 1.072 166 R CA -0.590 55.521 56.100 0.019 0.000 0.980 166 R CB -0.047 30.260 30.300 0.011 0.000 0.986 166 R HN 0.428 nan 8.270 nan 0.000 0.448 167 I N 0.771 121.363 120.570 0.036 0.000 2.493 167 I HA 0.217 4.356 4.170 -0.051 0.000 0.298 167 I C 1.627 177.770 176.117 0.042 0.000 0.998 167 I CA -0.163 61.169 61.300 0.052 0.000 1.137 167 I CB 1.728 39.762 38.000 0.057 0.000 1.310 167 I HN 0.735 nan 8.210 nan 0.000 0.445 168 G N 4.543 113.375 108.800 0.054 0.000 2.442 168 G HA2 -0.099 3.831 3.960 -0.051 0.000 0.219 168 G HA3 -0.099 3.831 3.960 -0.051 0.000 0.219 168 G C 0.743 175.656 174.900 0.020 0.000 1.141 168 G CA 0.596 45.719 45.100 0.039 0.000 0.763 168 G HN 0.547 nan 8.290 nan 0.000 0.554 169 R N -2.641 117.864 120.500 0.009 0.000 2.739 169 R HA 0.488 4.797 4.340 -0.051 0.000 0.266 169 R C -0.214 176.054 176.300 -0.054 0.000 1.044 169 R CA 0.195 56.283 56.100 -0.019 0.000 0.885 169 R CB 0.366 30.647 30.300 -0.032 0.000 1.260 169 R HN 0.886 nan 8.270 nan 0.000 0.477 170 G N 0.682 109.447 108.800 -0.059 0.000 2.337 170 G HA2 -0.002 3.927 3.960 -0.051 0.000 0.197 170 G HA3 -0.002 3.927 3.960 -0.051 0.000 0.197 170 G C -1.393 173.474 174.900 -0.054 0.000 1.238 170 G CA -0.260 44.783 45.100 -0.094 0.000 1.119 170 G HN 0.671 nan 8.290 nan 0.000 0.514 171 T N 0.068 114.583 114.554 -0.064 0.000 2.923 171 T HA 0.628 4.947 4.350 -0.051 0.000 0.311 171 T C -0.674 174.019 174.700 -0.011 0.000 1.183 171 T CA -0.363 61.722 62.100 -0.024 0.000 1.020 171 T CB 1.702 70.547 68.868 -0.037 0.000 1.165 171 T HN 0.699 nan 8.240 nan 0.000 0.482 172 I N 3.085 123.671 120.570 0.026 0.000 2.382 172 I HA 0.391 4.531 4.170 -0.051 0.000 0.285 172 I C -0.945 175.195 176.117 0.040 0.000 1.007 172 I CA -0.883 60.437 61.300 0.033 0.000 1.142 172 I CB 1.500 39.531 38.000 0.051 0.000 1.289 172 I HN 0.325 nan 8.210 nan 0.000 0.453 173 L N 7.941 129.168 121.223 0.007 0.000 2.264 173 L HA 0.491 4.801 4.340 -0.051 0.000 0.289 173 L C -0.281 176.583 176.870 -0.009 0.000 1.044 173 L CA 0.002 54.844 54.840 0.004 0.000 0.807 173 L CB 0.841 42.860 42.059 -0.068 0.000 1.192 173 L HN 0.554 nan 8.230 nan 0.000 0.425 174 R N 5.823 126.343 120.500 0.032 0.000 2.360 174 R HA 0.582 4.892 4.340 -0.051 0.000 0.318 174 R C -1.688 174.600 176.300 -0.021 0.000 0.950 174 R CA -0.597 55.479 56.100 -0.040 0.000 0.837 174 R CB 0.722 31.007 30.300 -0.024 0.000 1.165 174 R HN 0.774 nan 8.270 nan 0.000 0.458 175 L N 5.484 126.643 121.223 -0.107 0.000 2.287 175 L HA 0.442 4.751 4.340 -0.051 0.000 0.287 175 L C -0.786 176.033 176.870 -0.084 0.000 1.022 175 L CA -0.686 54.141 54.840 -0.021 0.000 0.814 175 L CB 1.107 43.134 42.059 -0.053 0.000 1.217 175 L HN 0.526 nan 8.230 nan 0.000 0.420 176 F N 4.025 124.008 119.950 0.055 0.000 2.368 176 F HA 0.336 4.831 4.527 -0.053 0.000 0.362 176 F C 0.467 176.301 175.800 0.056 0.000 1.137 176 F CA -0.430 57.605 58.000 0.059 0.000 1.161 176 F CB 0.335 39.377 39.000 0.070 0.000 1.265 176 F HN 0.273 nan 8.300 nan 0.000 0.530 177 L N 3.856 125.167 121.223 0.147 0.000 2.483 177 L HA 0.099 4.409 4.340 -0.051 0.000 0.276 177 L C 0.641 177.588 176.870 0.129 0.000 1.213 177 L CA -0.179 54.729 54.840 0.113 0.000 0.843 177 L CB 0.335 42.455 42.059 0.101 0.000 1.107 177 L HN 0.502 nan 8.230 nan 0.000 0.487 178 K N 1.575 122.039 120.400 0.106 0.000 2.295 178 K HA 0.009 4.299 4.320 -0.051 0.000 0.270 178 K C 0.501 177.151 176.600 0.082 0.000 1.011 178 K CA -0.652 55.690 56.287 0.092 0.000 0.953 178 K CB 0.678 33.224 32.500 0.076 0.000 0.956 178 K HN 0.480 nan 8.250 nan 0.000 0.477 179 D N 1.792 122.233 120.400 0.069 0.000 2.228 179 D HA -0.180 4.429 4.640 -0.051 0.000 0.203 179 D C 0.976 177.304 176.300 0.046 0.000 0.988 179 D CA 1.426 55.460 54.000 0.056 0.000 0.864 179 D CB 0.026 40.853 40.800 0.045 0.000 0.928 179 D HN 0.613 nan 8.370 nan 0.000 0.469 180 D N -0.502 119.924 120.400 0.043 0.000 2.328 180 D HA -0.062 4.548 4.640 -0.051 0.000 0.221 180 D C 0.684 177.004 176.300 0.033 0.000 1.072 180 D CA 0.165 54.182 54.000 0.030 0.000 0.850 180 D CB 0.144 40.957 40.800 0.022 0.000 0.922 180 D HN 0.076 nan 8.370 nan 0.000 0.516 181 Q N 0.256 120.095 119.800 0.065 0.000 2.115 181 Q HA 0.165 4.475 4.340 -0.051 0.000 0.249 181 Q C 1.112 177.203 176.000 0.152 0.000 0.830 181 Q CA -0.292 55.578 55.803 0.111 0.000 1.104 181 Q CB 0.872 29.717 28.738 0.178 0.000 1.207 181 Q HN 0.135 nan 8.270 nan 0.000 0.464 182 L N 0.795 122.065 121.223 0.079 0.000 2.456 182 L HA -0.074 4.235 4.340 -0.051 0.000 0.224 182 L C 1.865 178.757 176.870 0.038 0.000 1.148 182 L CA 1.393 56.278 54.840 0.075 0.000 0.825 182 L CB -0.274 41.813 42.059 0.048 0.000 0.937 182 L HN 0.247 nan 8.230 nan 0.000 0.450 183 E N -1.575 118.595 120.200 -0.050 0.000 2.401 183 E HA -0.219 4.100 4.350 -0.051 0.000 0.199 183 E C 1.525 178.039 176.600 -0.144 0.000 1.023 183 E CA 0.706 57.031 56.400 -0.124 0.000 0.859 183 E CB -0.106 29.470 29.700 -0.207 0.000 0.780 183 E HN 0.558 nan 8.360 nan 0.000 0.523 184 Y N -0.258 120.049 120.300 0.012 0.000 2.571 184 Y HA -0.113 4.408 4.550 -0.048 0.000 0.294 184 Y C 1.676 177.590 175.900 0.023 0.000 1.141 184 Y CA 0.056 58.174 58.100 0.029 0.000 1.308 184 Y CB 0.343 38.829 38.460 0.043 0.000 1.002 184 Y HN 0.078 nan 8.280 nan 0.000 0.551 185 L N -0.111 121.187 121.223 0.125 0.000 2.509 185 L HA 0.027 4.337 4.340 -0.051 0.000 0.222 185 L C 0.456 177.354 176.870 0.046 0.000 1.123 185 L CA 0.614 55.501 54.840 0.077 0.000 0.856 185 L CB -0.982 41.109 42.059 0.055 0.000 0.985 185 L HN 0.184 nan 8.230 nan 0.000 0.456 186 E N 1.103 121.320 120.200 0.029 0.000 2.383 186 E HA -0.075 4.245 4.350 -0.051 0.000 0.257 186 E C 0.698 177.310 176.600 0.020 0.000 1.079 186 E CA -0.051 56.356 56.400 0.013 0.000 0.934 186 E CB 0.543 30.237 29.700 -0.010 0.000 0.978 186 E HN 0.318 nan 8.360 nan 0.000 0.462 187 E N 2.930 123.141 120.200 0.019 0.000 2.085 187 E HA -0.207 4.113 4.350 -0.051 0.000 0.194 187 E C 1.493 178.104 176.600 0.019 0.000 0.994 187 E CA 0.891 57.303 56.400 0.021 0.000 0.801 187 E CB 0.176 29.886 29.700 0.016 0.000 0.743 187 E HN 0.263 nan 8.360 nan 0.000 0.453 188 K N 0.695 121.102 120.400 0.013 0.000 2.097 188 K HA -0.150 4.140 4.320 -0.051 0.000 0.206 188 K C 2.108 178.716 176.600 0.013 0.000 1.049 188 K CA 0.877 57.171 56.287 0.012 0.000 0.933 188 K CB -0.293 32.211 32.500 0.007 0.000 0.717 188 K HN 0.082 nan 8.250 nan 0.000 0.442 189 R N 0.967 121.472 120.500 0.009 0.000 2.073 189 R HA -0.068 4.242 4.340 -0.051 0.000 0.234 189 R C 2.379 178.693 176.300 0.024 0.000 1.134 189 R CA 1.305 57.409 56.100 0.007 0.000 0.952 189 R CB -0.300 29.993 30.300 -0.012 0.000 0.850 189 R HN 0.078 nan 8.270 nan 0.000 0.433 190 I N 1.006 121.596 120.570 0.034 0.000 2.208 190 I HA -0.293 3.847 4.170 -0.051 0.000 0.245 190 I C 2.412 178.556 176.117 0.044 0.000 1.097 190 I CA 1.485 62.814 61.300 0.047 0.000 1.363 190 I CB -0.253 37.778 38.000 0.053 0.000 1.051 190 I HN 0.214 nan 8.210 nan 0.000 0.413 191 K N 0.427 120.848 120.400 0.036 0.000 2.057 191 K HA -0.176 4.114 4.320 -0.051 0.000 0.207 191 K C 2.075 178.701 176.600 0.042 0.000 1.049 191 K CA 1.176 57.485 56.287 0.037 0.000 0.931 191 K CB -0.076 32.441 32.500 0.028 0.000 0.714 191 K HN 0.260 nan 8.250 nan 0.000 0.440 192 E N 0.545 120.768 120.200 0.037 0.000 2.110 192 E HA -0.143 4.177 4.350 -0.051 0.000 0.193 192 E C 2.155 178.790 176.600 0.058 0.000 0.988 192 E CA 0.794 57.220 56.400 0.042 0.000 0.804 192 E CB -0.253 29.466 29.700 0.032 0.000 0.745 192 E HN 0.066 nan 8.360 nan 0.000 0.458 193 V N 2.623 122.570 119.914 0.055 0.000 2.261 193 V HA -0.246 3.844 4.120 -0.051 0.000 0.246 193 V C 2.560 178.718 176.094 0.107 0.000 1.047 193 V CA 1.936 64.273 62.300 0.061 0.000 1.015 193 V CB -0.679 31.163 31.823 0.031 0.000 0.642 193 V HN 0.346 nan 8.190 nan 0.000 0.446 194 I N -1.262 119.367 120.570 0.099 0.000 2.493 194 I HA -0.188 3.951 4.170 -0.051 0.000 0.254 194 I C 2.370 178.560 176.117 0.121 0.000 1.160 194 I CA 1.907 63.283 61.300 0.128 0.000 1.445 194 I CB -0.623 37.434 38.000 0.094 0.000 1.086 194 I HN 0.247 nan 8.210 nan 0.000 0.433 195 K N 1.323 121.779 120.400 0.093 0.000 2.097 195 K HA -0.094 4.196 4.320 -0.051 0.000 0.205 195 K C 1.824 178.477 176.600 0.089 0.000 1.050 195 K CA 1.078 57.409 56.287 0.073 0.000 0.938 195 K CB 0.111 32.644 32.500 0.055 0.000 0.718 195 K HN 0.286 nan 8.250 nan 0.000 0.442 196 R N -1.051 119.531 120.500 0.136 0.000 2.397 196 R HA 0.052 4.361 4.340 -0.051 0.000 0.241 196 R C 1.153 177.648 176.300 0.324 0.000 0.914 196 R CA 0.276 56.483 56.100 0.177 0.000 1.071 196 R CB 0.229 30.633 30.300 0.173 0.000 1.116 196 R HN 0.386 nan 8.270 nan 0.000 0.524 197 H N -0.214 118.975 119.070 0.197 0.000 2.827 197 H HA 0.103 4.622 4.556 -0.061 0.000 0.269 197 H C 1.033 176.486 175.328 0.208 0.000 1.031 197 H CA 0.481 56.718 56.048 0.315 0.000 1.202 197 H CB 0.896 30.772 29.762 0.190 0.000 1.511 197 H HN 0.048 nan 8.280 nan 0.000 0.517 198 S N 0.576 116.340 115.700 0.107 0.000 2.607 198 S HA -0.085 4.354 4.470 -0.051 0.000 0.224 198 S C 1.306 175.836 174.600 -0.117 0.000 0.969 198 S CA 0.579 58.783 58.200 0.008 0.000 0.927 198 S CB -0.276 62.943 63.200 0.031 0.000 0.772 198 S HN 0.692 nan 8.310 nan 0.000 0.533 199 E N -0.588 119.463 120.200 -0.248 0.000 2.481 199 E HA 0.183 4.502 4.350 -0.051 0.000 0.198 199 E C 0.313 176.519 176.600 -0.657 0.000 1.027 199 E CA -0.218 55.915 56.400 -0.445 0.000 0.900 199 E CB -0.248 29.127 29.700 -0.543 0.000 0.993 199 E HN 0.602 nan 8.360 nan 0.000 0.482 200 F N 0.918 120.722 119.950 -0.243 0.000 2.678 200 F HA 0.286 4.785 4.527 -0.047 0.000 0.305 200 F C 0.352 175.983 175.800 -0.281 0.000 1.090 200 F CA -0.420 57.410 58.000 -0.283 0.000 1.272 200 F CB 1.637 40.396 39.000 -0.402 0.000 1.060 200 F HN -0.075 nan 8.300 nan 0.000 0.576 201 V N 0.158 119.992 119.914 -0.133 0.000 2.588 201 V HA 0.724 4.813 4.120 -0.051 0.000 0.304 201 V C 0.538 176.554 176.094 -0.130 0.000 1.042 201 V CA -0.495 61.765 62.300 -0.066 0.000 0.877 201 V CB 1.665 33.504 31.823 0.027 0.000 0.996 201 V HN 0.073 nan 8.190 nan 0.000 0.425 202 A N 5.707 128.366 122.820 -0.268 0.000 2.239 202 A HA 0.249 4.539 4.320 -0.051 0.000 0.209 202 A C 0.170 177.351 177.584 -0.672 0.000 1.171 202 A CA 0.803 52.531 52.037 -0.516 0.000 0.768 202 A CB -0.419 18.165 19.000 -0.694 0.000 0.790 202 A HN 0.825 nan 8.150 nan 0.000 0.478 203 Y N -0.699 119.598 120.300 -0.006 0.000 2.524 203 Y HA 0.495 5.010 4.550 -0.058 0.000 0.344 203 Y C -2.322 173.599 175.900 0.036 0.000 1.012 203 Y CA -3.267 54.842 58.100 0.016 0.000 1.068 203 Y CB 1.019 39.487 38.460 0.015 0.000 1.249 203 Y HN -0.053 nan 8.280 nan 0.000 0.468 204 P HA 0.203 nan 4.420 nan 0.000 0.271 204 P C -0.726 176.679 177.300 0.176 0.000 1.216 204 P CA 0.303 63.492 63.100 0.149 0.000 0.776 204 P CB 1.080 32.858 31.700 0.130 0.000 0.881 205 I N 2.890 123.540 120.570 0.134 0.000 2.355 205 I HA 0.268 4.408 4.170 -0.051 0.000 0.288 205 I C 0.525 176.702 176.117 0.101 0.000 0.999 205 I CA -0.569 60.812 61.300 0.135 0.000 1.163 205 I CB 1.175 39.256 38.000 0.134 0.000 1.316 205 I HN 0.227 nan 8.210 nan 0.000 0.454 206 Q N 5.275 125.135 119.800 0.100 0.000 2.257 206 Q HA 0.695 5.004 4.340 -0.051 0.000 0.262 206 Q C -1.168 174.859 176.000 0.045 0.000 0.997 206 Q CA -0.950 54.884 55.803 0.052 0.000 0.873 206 Q CB 3.138 31.882 28.738 0.011 0.000 1.312 206 Q HN 0.452 nan 8.270 nan 0.000 0.450 207 L N 1.124 122.362 121.223 0.026 0.000 2.362 207 L HA 0.494 4.804 4.340 -0.051 0.000 0.275 207 L C -1.446 175.429 176.870 0.007 0.000 0.998 207 L CA -0.735 54.119 54.840 0.023 0.000 0.820 207 L CB 2.040 44.115 42.059 0.027 0.000 1.270 207 L HN 0.442 nan 8.230 nan 0.000 0.415 208 V N 5.886 125.803 119.914 0.005 0.000 2.408 208 V HA 0.328 4.418 4.120 -0.051 0.000 0.267 208 V C -0.114 175.981 176.094 0.001 0.000 1.047 208 V CA -0.506 61.792 62.300 -0.004 0.000 0.937 208 V CB 1.315 33.134 31.823 -0.006 0.000 0.999 208 V HN 0.556 nan 8.190 nan 0.000 0.472 209 V N 5.480 125.393 119.914 -0.001 0.000 2.364 209 V HA 0.356 4.445 4.120 -0.051 0.000 0.272 209 V C 0.578 176.673 176.094 0.000 0.000 1.036 209 V CA -0.056 62.246 62.300 0.002 0.000 0.880 209 V CB 1.244 33.068 31.823 0.002 0.000 0.991 209 V HN 0.964 nan 8.190 nan 0.000 0.460 210 T N 0.000 114.556 114.554 0.003 0.000 3.816 210 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 210 T CA 0.000 62.101 62.100 0.002 0.000 1.349 210 T CB 0.000 68.870 68.868 0.003 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658